AG08/3.19A//CisinterstrandFrom Dataset: JSCH-2005 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: artificial geometries, base pairs optimized at HF/ (aug-cc-pVDZ to aug-cc-pVTZ Helgaker extrapolation at MP2 level to CBS, CCSD(T) correction in 6-31G*() Tags: Complex, JSCH-2005 Structure:
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N 1.0423840 -1.6030730 0.1120980 C 1.5033500 -0.3564220 0.0249230 N 0.6443890 0.6605760 -0.0461920 C 1.1104570 1.9058690 -0.1332710 N 2.3570820 2.3057880 -0.1612360 C 3.2027210 1.2804500 -0.0895380 C 2.8736500 -0.0511330 0.0035760 N 4.0080740 -0.8379940 0.0585980 C 4.9747240 -0.0009970 0.0000700 N 4.5630980 1.3036710 -0.0911620 H 0.3540060 2.6689420 -0.1866310 H 6.0151290 -0.2562160 0.0179160 H 5.1340420 2.1141400 -0.1478350 H 0.0593220 -1.7803700 0.1244960 H 1.6856960 -2.3560970 0.1647540 C -3.3369590 -0.6409430 3.3908960 N -4.3247580 -1.6157810 3.3763480 C -4.0409560 -2.9359630 3.2899980 C -2.7744220 -3.3565600 3.2141470 C -1.7557370 -2.3300110 3.2303510 N -2.0543620 -1.0525720 3.3148920 O -3.6734450 0.5183010 3.4703070 N -0.4803010 -2.6733740 3.1585030 H -5.2616330 -1.2870980 3.4334500 H -4.8798930 -3.6062030 3.2865630 H -2.5244870 -4.3961080 3.1450650 H -0.2161270 -3.6266280 3.0937180 H 0.2361240 -1.9652240 3.1691180 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2849 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -0.18 |